Modeling of low-dimensional pristine and vacancy incorporated graphene nanoribbons using tight binding model and their electronic structures

Wong, K.L.; Chuan, M.W.; Chong, W.K.; Alias, N.E.; Hamzah, A.; Lim, C.S.; Tan, M.L.P.

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자료유형: 학술저널

저자정보: Wong, K.L. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia) Chuan, M.W. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia) Chong, W.K. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia) Alias, N.E. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia) Hamzah, A. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia) Lim, C.S. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia) Tan, M.L.P. (School of Electrical Engineering, Faculty of Engineering, Universiti Teknologi Malaysia)

저널정보: 테크노프레스 Advances in nano research Advances in nano research 제7권 제3호

발행연도: 2019.1

수록면: 209 - 221 (13page)

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Graphene, with impressive electronic properties, have high potential in the microelectronic field. However, graphene itself is a zero bandgap material which is not suitable for digital logic gates and its application. Thus, much focus is on graphene nanoribbons (GNRs) that are narrow strips of graphene. During GNRs fabrication process, the occurrence of defects that ultimately change electronic properties of graphene is difficult to avoid. The modelling of GNRs with defects is crucial to study the non-idealities effects. In this work, nearest-neighbor tight-binding (TB) model for GNRs is presented with three main simplifying assumptions. They are utilization of basis function, Hamiltonian operator discretization and plane wave approximation. Two major edges of GNRs, armchair-edged GNRs (AGNRs) and zigzag-edged GNRs (ZGNRs) are explored. With single vacancy (SV) defects, the components within the Hamiltonian operator are transformed due to the disappearance of tight-binding energies around the missing carbon atoms in GNRs. The size of the lattices namely width and length are varied and studied. Non-equilibrium Green's function (NEGF) formalism is employed to obtain the electronics structure namely band structure and density of states (DOS) and all simulation is implemented in MATLAB. The band structure and DOS plot are then compared between pristine and defected GNRs under varying length and width of GNRs. It is revealed that there are clear distinctions between band structure, numerical DOS and Green's function DOS of pristine and defective GNRs.

#graphene nanoribbons #GNRs) #non-equilibrium Green's function #NEGF) #single vacancy #SV) #tight binding #electronic structure

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